This is a package that calculates spin-spin and spin-lattice relaxation rates from trajectories. This program can be used for well-sampled trajectories such as small molecules, and also with large molecules such as proteins and in not so well sampled trajectories. In the latter case the ‘sphere’ approximation is used in which an artificial tumbling is added to a frame aligned trajectory. This sphere approximation substantially improves the sampling. The software has been successfully used with work on the skp1 protein.
How to obtain the program
Click the green arrow in the graphic below to download the program files. Click on “DETAILS” to view additional information about the program.
This is a package that calculations spin-spin and spin-lattice relaxation rates. The program can be used for well sampled trajectories, as found in small molecules, and also for proteins. In the latter case, the non-well sampled trajectory is handled by a 'sphere approximation,' in which artificial tumbling is added to the frame aligned trajectory. This substantially improves the sampling. As always, I am sure there will be some minor revisions.
|Documentation:||Documentation and examples are included.|
|Associated Publications:||Glycosylation modulates the F-box combining site in Dictyostelium Skp1, M. Osman Sheikh, David Thieker, Christopher M. Schafer, Gordon Chalmers, Xianzhong Xu, Robert Woods, John N. Glushka, Brad Bendiak, James H. Prestegard, and Christopher M. West, to be submitted.|
|Date:||April 18, 2017|
The program is also available for download here:
Glycosylation associated with O2-sensing modulates the F-box combining site of Dictyostelium Skp1, JBC,
Installation instructions are included in the download referenced at the top of this page.
Use instructions are included in the download referenced at the top of this page.
This program uses Amber trajectories to calculate average 3J couplings. It also produces histograms of 3-bond torsion angles from -180 to 180 degrees from the trajectories. There are several types of options that the program can use.